5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C30H39F2N3O2S2 — CID 135533365

About 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135533365) has the molecular formula C30H39F2N3O2S2 and a molecular weight of 575.79 g/mol. Its IUPAC name is 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 135533365
• Molecular Formula: C30H39F2N3O2S2
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.25
• IUPAC Name: 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCCCCCOc1ccc(C=NN=C2NC(=O)C(Cc3ccc(SC(F)F)cc3)S2)cc1
• InChI: InChI=1S/C30H39F2N3O2S2/c1-2-3-4-5-6-7-8-9-10-11-20-37-25-16-12-24(13-17-25)22-33-35-30-34-28(36)27(39-30)21-23-14-18-26(19-15-23)38-29(31)32/h12-19,22,27,29H,2-11,20-21H2,1H3,(H,34,35,36)
• InChIKey: PWAJNOACLFDBMJ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135533365) is 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCCCCCCCCCOc1ccc(C=NN=C2NC(=O)C(Cc3ccc(SC(F)F)cc3)S2)cc1.

What is the InChIKey of 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is PWAJNOACLFDBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N3O2S2/c1-2-3-4-5-6-7-8-9-10-11-20-37-25-16-12-24(13-17-25)22-33-35-30-34-28(36)27(39-30)21-23-14-18-26(19-15-23)38-29(31)32/h12-19,22,27,29H,2-11,20-21H2,1H3,(H,34,35,36).

What are the key properties of 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 575.79 g/mol, XLogP of 8.47, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135533365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).